2-[5-[2-(4-benzyl-4-hydroxypiperidin-1-yl)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid

C34H37Cl2N3O5 — CID 20601233

About 2-[5-[2-(4-benzyl-4-hydroxypiperidin-1-yl)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid

2-[5-[2-(4-benzyl-4-hydroxypiperidin-1-yl)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid (PubChem CID 20601233) has the molecular formula C34H37Cl2N3O5 and a molecular weight of 638.59 g/mol. Its IUPAC name is 2-[5-[2-(4-benzyl-4-hydroxypiperidin-1-yl)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[2-(4-benzyl-4-hydroxypiperidin-1-yl)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid
• PubChem CID: 20601233
• Molecular Formula: C34H37Cl2N3O5
• Molecular Weight: 638.59 g/mol
• Exact Mass: 637.21
• IUPAC Name: 2-[5-[2-(4-benzyl-4-hydroxypiperidin-1-yl)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid
• SMILES: Cc1ccc(N2CC(CC(=O)O)(CC(=O)N3CCC(O)(Cc4ccccc4)CC3)CN(Cc3ccc(Cl)cc3Cl)C2=O)cc1
• InChI: InChI=1S/C34H37Cl2N3O5/c1-24-7-11-28(12-8-24)39-23-33(20-31(41)42,22-38(32(39)43)21-26-9-10-27(35)17-29(26)36)19-30(40)37-15-13-34(44,14-16-37)18-25-5-3-2-4-6-25/h2-12,17,44H,13-16,18-23H2,1H3,(H,41,42)
• InChIKey: DLYZTIXYEKLLAD-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 101.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.59
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(4-benzyl-4-hydroxypiperidin-1-yl)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid?

The IUPAC name of 2-[5-[2-(4-benzyl-4-hydroxypiperidin-1-yl)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid (CID 20601233) is 2-[5-[2-(4-benzyl-4-hydroxypiperidin-1-yl)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid.

What is the SMILES notation for 2-[5-[2-(4-benzyl-4-hydroxypiperidin-1-yl)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid?

The canonical SMILES for 2-[5-[2-(4-benzyl-4-hydroxypiperidin-1-yl)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid is Cc1ccc(N2CC(CC(=O)O)(CC(=O)N3CCC(O)(Cc4ccccc4)CC3)CN(Cc3ccc(Cl)cc3Cl)C2=O)cc1.

What is the InChIKey of 2-[5-[2-(4-benzyl-4-hydroxypiperidin-1-yl)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid?

The InChIKey is DLYZTIXYEKLLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37Cl2N3O5/c1-24-7-11-28(12-8-24)39-23-33(20-31(41)42,22-38(32(39)43)21-26-9-10-27(35)17-29(26)36)19-30(40)37-15-13-34(44,14-16-37)18-25-5-3-2-4-6-25/h2-12,17,44H,13-16,18-23H2,1H3,(H,41,42).

What are the key properties of 2-[5-[2-(4-benzyl-4-hydroxypiperidin-1-yl)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid?

2-[5-[2-(4-benzyl-4-hydroxypiperidin-1-yl)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid has a molecular weight of 638.59 g/mol, XLogP of 6.19, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-(4-benzyl-4-hydroxypiperidin-1-yl)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid is sourced from PubChem (CID 20601233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).